METHOD AND APPARATUS FOR CONFORMATIONALLY ANALYZING MOLECULAR FRAGMENTS
Number of patents in Portfolio can not be more than 2000
United States of America Patent
Stats
-
N/A
Issued Date -
Dec 27, 2001
app pub date -
Jun 22, 1998
filing date -
Jun 24, 1997
priority date (Note) -
Abandoned
status (Latency Note)
Importance
Abstract
According to an embodiment of the present invention, a method for determining a conformation for a molecular structure is provided. The method includes a variety of steps such as computationally decomposing the molecular structure into fragments. A step of normalizing each of the fragments in order to form normalized fragments is also included. The step of determining at least one or possibly many conformers for each normalized fragment is included in the method. Finally, the step of combining at least a first conformer and a second conformer in order to derive the molecular structure is performed. Other conformers may also be included in the combination. Some embodiments will also include a step of searching for one or more conformers fragments in a library. If the fragment is found in the library, then its corresponding conformers are read from the library. Otherwise, the method includes an additional step of storing the fragment and conformer information it produces in the determining step into the library for subsequent analyses. Select embodiments according to the invention can produce low energy conformers by resolving strain and torsion within chemical bonds between atoms in the fragments.
First Claim
Family
International Classification(s)
- [Classification Symbol]
- [Patents Count]
Cited Art Landscape
Patent Citation Ranking
Recipient Email Address
Recipient Email Address
Comment
Recipient Email Address
Add to Portfolio(s)
To add this patent to one, or more, of your portfolios, simply click the add button.
This Patent is in these Portfolios:
Add to additional portfolios:
Last Refreshed On:
Changes done successfully